Hi,
I've searched in google, and I think we have to change the mdread.F90
file to a new one that contains the fluor parameter. But I do not know
how to do it, or what parameter you have to change exactly ...
Does anyone have any ideas?
Myriam
David A Case <david.case.rutgers.edu> escribió:
> On Tue, Apr 30, 2019, MYRIAN TORRES RICO wrote:
>>
>> bad atom type: F
>
> My suggestion: do a Google search on "amber bad atom type"
>
>> It looks like orte_init failed for some reason;
>
> My suggestion: first run mmpbsa in serial mode, to make sure everything
> is working OK. As the manual states, MMPBSA is an advanced technique
> (not a simple one), and trying to run it in parallel makes it doubly
> advanced, especially when the error is in MPI_INIT, and may(?) reflect
> some error in your MPI configuration, rather than a problem with Amber.
>
> ...good luck....dac
>
>
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Received on Tue Apr 30 2019 - 09:30:02 PDT
